cinidon-ethyl_CONF28_octanol

Title:	cinidon-ethyl_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364343
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF28_octanol
Cl	-2.813598	3.238929	-0.461659
Cl	-1.822645	-1.816137	-1.389373
O	3.347246	1.682227	1.731631
O	2.065524	-1.138975	-1.597289
O	-5.058540	-0.767877	0.442141
O	-4.440120	-2.672032	-0.551666
N	2.348414	0.441872	0.061241
C	6.587018	-1.411028	0.916164
C	6.445506	-1.763043	-0.564111
C	5.843639	-0.122215	1.271258
C	4.986992	-2.009776	-0.953290
C	4.514026	-0.119375	0.613257
C	4.134845	-0.952742	-0.355856
C	3.388959	0.799766	0.914987
C	2.742310	-0.622840	-0.747488
C	1.113254	1.111277	-0.040257
C	-0.066505	0.398862	0.099335
C	1.081742	2.476276	-0.294796
C	-1.303087	1.027543	-0.039532
C	-0.134981	3.125597	-0.398562
C	-1.310259	2.404398	-0.276953
C	-2.563353	0.300788	0.110466
C	-2.881022	-0.893766	-0.392589
C	-4.202166	-1.552233	-0.180028
C	-6.384611	-1.277543	0.683842
C	-7.205822	-0.161116	1.273858
H	6.408601	0.755790	0.941190
H	5.735115	-0.018487	2.353513
H	4.650561	-2.989271	-0.597874
H	4.867733	-2.026974	-2.039231
H	6.192115	-2.231940	1.521280
H	7.640785	-1.308690	1.178945
H	6.845175	-0.945736	-1.171338
H	7.041299	-2.646161	-0.798344
H	-0.026121	-0.651431	0.350358
H	1.998052	3.036353	-0.423655
H	-0.164325	4.188750	-0.593422
H	-3.334899	0.798783	0.685517
H	-6.817521	-1.623728	-0.256362
H	-6.325208	-2.127971	1.365964
H	-7.276243	0.689057	0.594748
H	-8.217245	-0.525786	1.454239
H	-6.801865	0.183439	2.225993

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.729331
Cl2	C23	1.721775
O3	C14	1.203073
O4	C15	1.202745
O5	C25	1.441056
O5	C24	1.317454
O6	C24	1.203614
N7	C14	1.392733
N7	C15	1.393847
N7	C16	1.408554
C8	C9	1.528121
C8	H32	1.090849
C8	H31	1.093623
C8	C10	1.529622
C9	H33	1.093824
C9	C11	1.529575
C9	H34	1.090748
C10	H27	1.094998
C10	H28	1.092617
C10	C12	1.483524
C11	H30	1.092605
C11	H29	1.094951
C11	C13	1.483375
C12	C14	1.483791
C12	C13	1.333214
C13	C15	1.483700
C16	C18	1.388886
C16	C17	1.385226
C17	C19	1.394152
C17	H35	1.080629
C18	H36	1.081626
C18	C20	1.383040
C19	C21	1.397194
C19	C22	1.462512
C20	H37	1.081261
C20	C21	1.384267
C22	H38	1.083497
C22	C23	1.334518
C23	C24	1.491369
C25	C26	1.506292
C25	H40	1.091809
C25	H39	1.091439
C26	H41	1.090387
C26	H43	1.090165
C26	H42	1.090183

Solvation input


CPCM Dielectric	-0.03414432Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.48766988	Eh
Nuclear Repulsion	2534.02639118	Eh
Electronic Energy	-4544.51406106	Eh
One Electron Energy	-7794.76020258	Eh
Two Electron Energy	3250.24614152	Eh
Potential Energy	-4015.08900725	Eh
Kinetic Energy	2004.60133737	Eh
Virial Ratio	2.00293641
Dispersion correction	-0.020898496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05121	-16.62075	1.43046
y	-9.33616	9.97301	0.63685
z	10.13578	-9.14130	0.99449
μ [Debye]			4.71487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48766988	Eh
Final Single Point Energy	-2010.50856837
CPCM Dielectric	-0.03414432	Eh
Nuclear Repulsion	2534.02639118	Eh
Dispersion correction	-0.020898496	Eh

Report data

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